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Sajib Salek Ahmed Billah Mutasim Mahmud Shafi Miah Masum Hossain Forhad Omar Farjana Binta Roy Nepal Chandra Hoque Kazi Md Faisal Talukder Mamunur Rashid Kabir Ahmad Humayun Reza Md Abu 《Plasma Chemistry and Plasma Processing》2020,40(1):119-143
Plasma Chemistry and Plasma Processing - Chemical fertilization in agriculture is threatening to the ecosystem. Therefore, the use of eco-friendly stimulant for crop revolution is highly desirable.... 相似文献
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Model chemistry G3(MP2,CC)//B3LYP/6-311G(d,p) calculations of the potential energy surface for the reaction of phenyl radical (C6H5) with phenylacetylene (C8H6) have been carried out and combined with Rice-Ramsperger-Kassel-Marcus/Master Equation calculations of temperature- and pressure-dependent rate constants. The results showed that the reaction can serve as a viable source for the formation of phenanthrene via an indirect route involving a primary reaction of phenyl addition to the ortho carbon in the ring of phenylacetylene and H elimination producing 2-ethynylbiphenyl followed by secondary H-assisted isomerization of 2-ethynylbiphenyl to phenanthrene. In the secondary reaction, the H atom adds to the α carbon of the ethynyl side chain, then a six-member ring closure takes place followed by aromatization via an H loss. The channel of H addition to the side chain of 2-ethynylbiphenyl appears to be much faster than H addition to the ortho carbon in the ethynyl-substituted ring leading back to the initial C6H5 + C8H6 reactants. Rate constants for the primary C6H5 + C8H62-ethynylbiphenyl ( p1 ) + H and secondary p1 + Hphenanthrene ( p2 ) + H reactions have been computed in the temperature range of 500-2500 K at pressures of 30 Torr, 1, 10, and 100 atm and fitted to modified Arrhenius expressions. The suggested kinetic scheme and rate constants are proposed as a prototype for the modeling of the growth of polycyclic aromatic hydrocarbons via the phenyl addition-dehydrocyclization (PAC) mechanism involving an addition of a PAH radical to an ethynyl-substituted PAH molecule. 相似文献
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The classical Smagorinsky model's solution is an approximation to a (resolved) mean velocity. Since it is an eddy viscosity model, it cannot represent a flow of energy from unresolved fluctuations to the (resolved) mean velocity. This model has recently been corrected to incorporate this flow and still be well-posed. Herein we first develop some basic properties of the corrected model. Next, we perform a complete numerical analysis of two algorithms for its approximation. They are tested and proven to be effective. 相似文献
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